(Z)-N'-hydroxy-2-[4-(pyridin-2-yl)piperazin-1-yl]ethenimidamide

• ChemBase ID: 117706
• Molecular Formular: C11H17N5O
• Molecular Mass: 235.28558
• Monoisotopic Mass: 235.14331019
• SMILES: N1(c2ncccc2)CCN(C/C(=N/O)/N)CC1
• Canonical SMILES: O/N=C(/CN1CCN(CC1)c1ccccn1)\N
• InChI: InChI=1S/C11H17N5O/c12-10(14-17)9-15-5-7-16(8-6-15)11-3-1-2-4-13-11/h1-4,17H,5-9H2,(H2,12,14)
• InChIKey: MPPGBGSTRHRZJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (Z)-N'-hydroxy-2-[4-(pyridin-2-yl)piperazin-1-yl]ethenimidamide
• IUPAC Traditional name: (Z)-N'-hydroxy-2-[4-(pyridin-2-yl)piperazin-1-yl]ethenimidamide
• Synonyms: (1Z)-N'-hydroxy-2-(4-pyridin-2-ylpiperazin-1-yl)ethanimidamide

Database IDs

• MDL Number: MFCD09950126
• PubChem SID: 162102758
• PubChem CID: 24710354

CALCULATED PROPERTIES

• Acid pKa: 10.549987
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.0543103
• LogD (pH = 7.4): -0.21021436
• Log P: 0.042881504
• Molar Refractivity: 66.5439 cm^3
• Polarizability: 24.981043 Å^3
• Polar Surface Area: 77.98 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.094

Product Information

• Purity: 95+%